1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(piperidin-1-yl)pentan-1-one

• ChemBase编号: 350274
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CCC(N2CCCCC2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(N1CCCCC1)CCC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H32N4O/c1-15(23-10-6-5-7-11-23)8-9-18(25)24-13-16-12-21-19(20(2,3)4)22-17(16)14-24/h12,15H,5-11,13-14H2,1-4H3
• InChIKey: HLHFSJKIFYVFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(piperidin-1-yl)pentan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(piperidin-1-yl)pentan-1-one
• 别名: 2-tert-butyl-6-(4-piperidin-1-ylpentanoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47475663
• LogD (pH = 7.4): 0.80259657
• Log P: 3.053275
• 摩尔折射率: 101.3396 cm^3
• 极化性: 39.19624 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.47
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5